methyl (2S)-2-[[2,4-dihydroxy-6-methyl-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)benzoyl]amino]propanoate

C22H29NO5 — CID 156715930

IUPACmethyl (2S)-2-[[2,4-dihydroxy-6-methyl-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)benzoyl]amino]propanoate
SMILESC=C(C)C1CCC(C)=CC1c1c(O)cc(C)c(C(=O)N[C@@H](C)C(=O)OC)c1O
InChIInChI=1S/C22H29NO5/c1-11(2)15-8-7-12(3)9-16(15)19-17(24)10-13(4)18(20(19)25)21(26)23-14(5)22(27)28-6/h9-10,14-16,24-25H,1,7-8H2,2-6H3,(H,23,26)/t14-,15?,16?/m0/s1
InChIKeyJIPGWVBXFRIPFF-FHERZECASA-N
MW387.48 g/mol
LogP3.71
Rot. Bonds5

About methyl (2S)-2-[[2,4-dihydroxy-6-methyl-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)benzoyl]amino]propanoate

methyl (2S)-2-[[2,4-dihydroxy-6-methyl-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)benzoyl]amino]propanoate (PubChem CID 156715930) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is methyl (2S)-2-[[2,4-dihydroxy-6-methyl-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2,4-dihydroxy-6-methyl-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)benzoyl]amino]propanoate
PubChem CID156715930
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Namemethyl (2S)-2-[[2,4-dihydroxy-6-methyl-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)benzoyl]amino]propanoate
SMILESC=C(C)C1CCC(C)=CC1c1c(O)cc(C)c(C(=O)N[C@@H](C)C(=O)OC)c1O
InChIInChI=1S/C22H29NO5/c1-11(2)15-8-7-12(3)9-16(15)19-17(24)10-13(4)18(20(19)25)21(26)23-14(5)22(27)28-6/h9-10,14-16,24-25H,1,7-8H2,2-6H3,(H,23,26)/t14-,15?,16?/m0/s1
InChIKeyJIPGWVBXFRIPFF-FHERZECASA-N
XLogP3.71
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ochratoxin B
CID 20966
2-{[2,6-dihydroxy-4-({[(1R,2R)-2-[(4-hydroxybenzene)amido]cycloheptyl]oxy}carbonyl)phenyl]carbonyl}-3-hydroxybenzoic acid
CID 5327919
2-[[2,6-Dihydroxy-4-[[2-[[(4-hydroxyphenyl)carbonyl]amino]ethoxy]carbonyl]phenyl]carbonyl]-3-hydroxybenzoic Acid
CID 5327943
2-[(2,6-Dihydroxy-4-{[3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)formamido]propoxy]carbonyl}phenyl)carbonyl]-3-hydroxybenzoic acid
CID 5327954
(1R,2R)-2-[(4-hydroxybenzene)amido]cyclopentyl 4-{[2-(ethoxycarbonyl)-6-hydroxyphenyl]carbonyl}-3,5-dihydroxybenzoate
CID 5328012
(1R,2R)-2-[(4-hydroxybenzene)amido]cyclopentyl 3,5-dihydroxy-4-({2-hydroxy-6-[(propan-2-yloxy)carbonyl]phenyl}carbonyl)benzoate
CID 5328013
2-[(4-Hydroxybenzene)amido]cyclopentyl 3,5-dihydroxy-4-{[2-hydroxy-6-(methoxycarbonyl)phenyl]carbonyl}benzoate
CID 5328009
(2,4-Dihydroxy-5-propan-2-ylphenyl)-morpholin-4-ylmethanone
CID 11849169
N-[[4-(ethylcarbamoyl)phenyl]methyl]-2,4-dihydroxy-N-methyl-5-propan-2-ylbenzamide
CID 130277802
Methyl 4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]benzoate
CID 137440571
Hsp90-IN-31
CID 137440575
2,4-dihydroxy-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-propan-2-ylbenzamide
CID 137440584

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2,4-dihydroxy-6-methyl-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)benzoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[2,4-dihydroxy-6-methyl-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)benzoyl]amino]propanoate (CID 156715930) is methyl (2S)-2-[[2,4-dihydroxy-6-methyl-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)benzoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2,4-dihydroxy-6-methyl-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)benzoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[2,4-dihydroxy-6-methyl-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)benzoyl]amino]propanoate is C=C(C)C1CCC(C)=CC1c1c(O)cc(C)c(C(=O)N[C@@H](C)C(=O)OC)c1O.
What is the InChIKey of methyl (2S)-2-[[2,4-dihydroxy-6-methyl-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)benzoyl]amino]propanoate?
The InChIKey is JIPGWVBXFRIPFF-FHERZECASA-N. The full InChI is InChI=1S/C22H29NO5/c1-11(2)15-8-7-12(3)9-16(15)19-17(24)10-13(4)18(20(19)25)21(26)23-14(5)22(27)28-6/h9-10,14-16,24-25H,1,7-8H2,2-6H3,(H,23,26)/t14-,15?,16?/m0/s1.
What are the key properties of methyl (2S)-2-[[2,4-dihydroxy-6-methyl-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)benzoyl]amino]propanoate?
methyl (2S)-2-[[2,4-dihydroxy-6-methyl-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)benzoyl]amino]propanoate has a molecular weight of 387.48 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2,4-dihydroxy-6-methyl-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)benzoyl]amino]propanoate is sourced from PubChem (CID 156715930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).